N-[1-(3,5-difluorophenyl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 789411
• 分子式: C14H14F2N2OS
• 平均质量: 296.3355664
• 单一同位素质量: 296.07949052
• SMILES: c1(nc(sc1C)C)C(=O)NC(c1cc(cc(c1)F)F)C
• Canonical SMILES: Fc1cc(cc(c1)F)C(NC(=O)c1nc(sc1C)C)C
• InChI: InChI=1S/C14H14F2N2OS/c1-7(10-4-11(15)6-12(16)5-10)17-14(19)13-8(2)20-9(3)18-13/h4-7H,1-3H3,(H,17,19)
• InChIKey: LREOVMOFIXAFQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)ethyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.198095
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.287568
• LogD (pH = 7.4): 3.2875826
• Log P: 3.2875829
• 摩尔折射率: 73.8307 cm^3
• 极化性: 27.219057 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.73
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3